3-(oxolan-2-ylmethoxy)aniline hydrochloride

• ChemBase ID: 254978
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: c1c(OCC2OCCC2)cccc1N.Cl
• Canonical SMILES: Nc1cccc(c1)OCC1CCCO1.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c12-9-3-1-4-10(7-9)14-8-11-5-2-6-13-11;/h1,3-4,7,11H,2,5-6,8,12H2;1H
• InChIKey: BZMRUDYXYSHEIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-2-ylmethoxy)aniline hydrochloride
• IUPAC Traditional name: 3-(oxolan-2-ylmethoxy)aniline hydrochloride
• Synonyms: 3-(tetrahydrofuran-2-ylmethoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD09971372
• PubChem SID: 164310888
• PubChem CID: 24685357

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3929274
• LogD (pH = 7.4): 1.4050804
• Log P: 1.4052377
• Molar Refractivity: 55.4763 cm^3
• Polarizability: 21.314653 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.369

Product Information

• Purity: 95%